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CAS 1019056-31-5 4-Chloro-5H-pyrrolo[3,2-d]pyriMidine-7-carboxylic acid molecular structure lightbox
CAS RN: 1019056-31-5

4-Chloro-5H-pyrrolo[3,2-d]pyriMidine-7-carboxylic acid

  • Product code: SSC-003008
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1019056-31-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1019056-31-5 / 4-chloro-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

4-CHLORO-5H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBOXYLIC ACID | 4-chloro-5H-pyrrolo(3,2-d)pyrimidine-7-carboxylic acid | RefChem:521516

Standard CAS: 1019056-31-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1019056-31-5
Multi CAS
No
Molecular Formula
C7H4ClN3O2
Molecular Weight
197.580000
Exact Mass
196.999204
SMILES
C1=C(C2=C(N1)C(=NC=N2)Cl)C(=O)O
InChI
InChI=1S/C7H4ClN3O2/c8-6-5-4(10-2-11-6)3(1-9-5)7(12)13/h1-2,9H,(H,12,13)
InChIKey
SYUREEKHRDWOJX-UHFFFAOYSA-N
Synonyms
4-CHLORO-5H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBOXYLIC ACID 4-chloro-5H-pyrrolo(3,2-d)pyrimidine-7-carboxylic acid RefChem:521516 977-398-6 MFCD09999221

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.86
TPSA
78.87

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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